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Compound Detail

CHEMBL564313

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C#CCn1cc(C(=O)NC(CC(=O)Nc2ccccn2)c2ccccc2)c(=O)c2cc(F)c(Cl)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL564313
Phase Preclinical
Structure Type MOL
InChI Key JMIYUOIIZOKUKQ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

503.9
MW (Da)
3.72
ALogP
6
HBA
2
HBD
106.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H19ClFN5O3
MW 503.92
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.59

Activity Summary

IC50 4 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 5.68 5.68 2100.0 1
KB
CHEMBL398
 IC50 5.64 5.64 2300.0 1
SW-620
CHEMBL612262
 IC50 5.64 5.64 2300.0 1
ADMET
CHEMBL612558
 IC50 5.38 5.38 4200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 2100.0 nM 5.68 Cytotoxicity against human DU145 cells after 72 hrs by MTT assay 19361894
SW-620 IC50 = 2300.0 nM 5.64 Cytotoxicity against human SW620 cells after 72 hrs by MTT assay 19361894
KB IC50 = 2300.0 nM 5.64 Cytotoxicity against human KB cells after 72 hrs by MTT assay 19361894
ADMET IC50 = 4200.0 nM 5.38 Cytotoxicity against mouse NIH/3T3 cells after 72 hrs by MTT assay 19361894

Literature References

PubMed DOI Target Context # Activities
19361894 10.1016/j.ejmech.2009.03.015 NON-PROTEIN TARGET 4
19361894 10.1016/j.ejmech.2009.03.015 ADMET 1
19361894 10.1016/j.ejmech.2009.03.015 ECV-304 1
19361894 10.1016/j.ejmech.2009.03.015 K562 1
19361894 10.1016/j.ejmech.2009.03.015 MIA PaCa-2 1
19361894 10.1016/j.ejmech.2009.03.015 A549 1
19361894 10.1016/j.ejmech.2009.03.015 HBL-100 1
19361894 10.1016/j.ejmech.2009.03.015 SW-620 1
19361894 10.1016/j.ejmech.2009.03.015 KB 1
19361894 10.1016/j.ejmech.2009.03.015 DU-145 1
19361894 10.1016/j.ejmech.2009.03.015 PA-1 1

Data from ChEMBL 36 via Core Engine